# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_110930b
_database_code_depnum_ccdc_archive 'CCDC 932135'
#TrackingRef '19083_web_deposit_cif_file_0_Shu-JiangTu_1364823457.3h.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Br F N2 O'
_chemical_formula_weight         423.28
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   20.1602(18)
_cell_length_b                   6.0050(5)
_cell_length_c                   17.3601(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.257(2)
_cell_angle_gamma                90.00
_cell_volume                     1900.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1007
_cell_measurement_theta_min      2.594
_cell_measurement_theta_max      17.345
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4905
_exptl_absorpt_correction_T_max  0.7950
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8676
_diffrn_reflns_av_R_equivalents  0.2479
_diffrn_reflns_av_sigmaI/netI    0.2748
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3256
_reflns_number_gt                1345
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3256
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.1458
_refine_ls_wR_factor_ref         0.3922
_refine_ls_wR_factor_gt          0.3382
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.42228(11) 0.8447(4) 0.03636(11) 0.0813(11) Uani 1 1 d . . .
F1 F 0.9654(6) 0.424(2) 0.2398(8) 0.097(4) Uani 1 1 d . . .
N1 N 0.7017(6) 0.261(2) 0.3559(7) 0.036(3) Uani 1 1 d . . .
N2 N 0.7393(7) 0.607(2) 0.4133(7) 0.041(3) Uani 1 1 d . . .
O1 O 0.7932(5) 0.0478(16) 0.4642(6) 0.041(3) Uani 1 1 d . . .
H1 H 0.7736 -0.0551 0.4312 0.061 Uiso 1 1 calc R . .
C1 C 0.7590(8) 0.238(3) 0.4304(9) 0.037(4) Uani 1 1 d . . .
C2 C 0.7846(7) 0.459(2) 0.4775(8) 0.030(3) Uani 1 1 d . . .
C3 C 0.6893(8) 0.485(3) 0.3437(9) 0.036(3) Uani 1 1 d . . .
C4 C 0.6286(7) 0.571(2) 0.2704(9) 0.033(3) Uani 1 1 d . . .
C5 C 0.6007(7) 0.786(2) 0.2741(9) 0.034(3) Uani 1 1 d . . .
H5 H 0.6247 0.8731 0.3225 0.041 Uiso 1 1 calc R . .
C6 C 0.5378(7) 0.870(3) 0.2064(9) 0.041(4) Uani 1 1 d . . .
H6 H 0.5184 1.0098 0.2083 0.050 Uiso 1 1 calc R . .
C7 C 0.5052(7) 0.723(3) 0.1333(9) 0.036(4) Uani 1 1 d . . .
C8 C 0.5321(8) 0.517(3) 0.1274(9) 0.046(4) Uani 1 1 d . . .
H8 H 0.5100 0.4318 0.0781 0.056 Uiso 1 1 calc R . .
C9 C 0.5938(8) 0.438(3) 0.1975(9) 0.042(4) Uani 1 1 d . . .
H9 H 0.6119 0.2962 0.1959 0.051 Uiso 1 1 calc R . .
C10 C 0.7706(7) 0.475(3) 0.5589(9) 0.036(4) Uani 1 1 d . . .
C11 C 0.7885(8) 0.303(3) 0.6174(9) 0.043(4) Uani 1 1 d . . .
H11 H 0.8103 0.1747 0.6090 0.052 Uiso 1 1 calc R . .
C12 C 0.7739(9) 0.321(3) 0.6897(10) 0.051(4) Uani 1 1 d . . .
H12 H 0.7873 0.2069 0.7297 0.062 Uiso 1 1 calc R . .
C13 C 0.7400(8) 0.507(3) 0.7005(9) 0.048(4) Uani 1 1 d . . .
H13 H 0.7298 0.5188 0.7478 0.057 Uiso 1 1 calc R . .
C14 C 0.7204(9) 0.681(3) 0.6415(10) 0.053(4) Uani 1 1 d . . .
H14 H 0.6966 0.8065 0.6486 0.063 Uiso 1 1 calc R . .
C15 C 0.7371(8) 0.662(3) 0.5715(9) 0.041(4) Uani 1 1 d . . .
H15 H 0.7253 0.7783 0.5326 0.050 Uiso 1 1 calc R . .
C16 C 0.8688(8) 0.508(2) 0.5051(9) 0.038(4) Uani 1 1 d . . .
H16A H 0.8792 0.6598 0.5264 0.045 Uiso 1 1 calc R . .
H16B H 0.8976 0.4093 0.5514 0.045 Uiso 1 1 calc R . .
C17 C 0.8933(8) 0.480(3) 0.4326(9) 0.041(4) Uani 1 1 d . . .
C18 C 0.9274(8) 0.283(3) 0.4231(10) 0.043(4) Uani 1 1 d . . .
H18 H 0.9306 0.1605 0.4574 0.052 Uiso 1 1 calc R . .
C19 C 0.9557(9) 0.268(3) 0.3642(11) 0.050(4) Uani 1 1 d . . .
H19 H 0.9825 0.1431 0.3628 0.061 Uiso 1 1 calc R . .
C20 C 0.9445(9) 0.437(3) 0.3079(12) 0.058(5) Uani 1 1 d . . .
C21 C 0.9078(9) 0.642(3) 0.3115(12) 0.060(5) Uani 1 1 d . . .
H21 H 0.9010 0.7589 0.2737 0.072 Uiso 1 1 calc R . .
C22 C 0.8832(9) 0.652(3) 0.3757(11) 0.054(4) Uani 1 1 d . . .
H22 H 0.8591 0.7800 0.3803 0.064 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0598(13) 0.122(2) 0.0500(12) 0.0183(12) 0.0116(9) 0.0407(13)
F1 0.098(9) 0.093(10) 0.129(10) -0.017(8) 0.077(8) -0.010(7)
N1 0.042(7) 0.021(8) 0.047(8) 0.000(6) 0.022(6) -0.005(5)
N2 0.053(8) 0.027(8) 0.043(7) -0.003(6) 0.020(6) -0.009(6)
O1 0.052(6) 0.018(6) 0.048(6) -0.007(5) 0.017(5) -0.004(5)
C1 0.047(9) 0.022(9) 0.045(9) -0.002(7) 0.024(8) -0.004(7)
C2 0.045(8) 0.016(8) 0.040(8) -0.001(7) 0.027(7) -0.001(7)
C3 0.040(8) 0.030(10) 0.042(8) -0.002(7) 0.022(7) -0.003(7)
C4 0.037(8) 0.027(9) 0.043(8) -0.006(7) 0.024(7) -0.009(7)
C5 0.039(8) 0.020(9) 0.046(9) -0.002(7) 0.021(7) -0.003(7)
C6 0.042(8) 0.026(10) 0.053(9) 0.007(8) 0.016(7) -0.006(7)
C7 0.032(7) 0.037(10) 0.042(8) 0.002(7) 0.018(7) 0.001(7)
C8 0.042(9) 0.049(12) 0.047(9) 0.000(8) 0.018(7) -0.008(8)
C9 0.050(9) 0.028(10) 0.042(9) 0.000(7) 0.013(7) 0.000(7)
C10 0.048(9) 0.021(9) 0.039(8) -0.005(7) 0.020(7) -0.008(7)
C11 0.054(9) 0.026(10) 0.045(9) -0.002(8) 0.017(7) 0.001(7)
C12 0.063(10) 0.042(12) 0.048(10) 0.007(9) 0.022(8) -0.001(9)
C13 0.068(11) 0.037(11) 0.039(9) -0.004(8) 0.023(8) -0.001(9)
C14 0.062(10) 0.037(11) 0.055(10) -0.002(9) 0.022(8) 0.001(8)
C15 0.057(9) 0.029(10) 0.044(9) -0.001(8) 0.027(8) -0.004(8)
C16 0.049(9) 0.020(9) 0.044(8) -0.004(7) 0.021(7) -0.004(7)
C17 0.045(9) 0.028(10) 0.057(10) 0.001(8) 0.029(8) -0.008(7)
C18 0.047(9) 0.029(10) 0.065(10) -0.006(8) 0.034(8) -0.003(7)
C19 0.052(10) 0.033(11) 0.078(12) -0.013(9) 0.039(9) 0.002(8)
C20 0.060(11) 0.043(12) 0.080(12) -0.005(10) 0.040(10) -0.007(9)
C21 0.064(11) 0.046(12) 0.075(12) 0.008(10) 0.034(9) -0.005(10)
C22 0.051(10) 0.040(11) 0.073(12) 0.001(10) 0.030(9) -0.002(9)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C7 1.939(14) . ?
F1 C20 1.416(19) . ?
N1 C1 1.323(18) . ?
N1 C3 1.369(18) . ?
N2 C3 1.406(18) . ?
N2 C2 1.415(17) . ?
O1 C1 1.333(17) . ?
O1 H1 0.8200 . ?
C1 C2 1.53(2) . ?
C2 C10 1.556(17) . ?
C2 C16 1.582(19) . ?
C3 C4 1.433(19) . ?
C4 C9 1.41(2) . ?
C4 C5 1.42(2) . ?
C5 C6 1.405(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.45(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(2) . ?
C8 C9 1.40(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.38(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.41(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.544(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.38(2) . ?
C17 C18 1.42(2) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.36(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.45(2) . ?
C21 C22 1.40(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 106.2(12) . . ?
C3 N2 C2 109.5(12) . . ?
C1 O1 H1 109.5 . . ?
N1 C1 O1 126.3(13) . . ?
N1 C1 C2 112.7(13) . . ?
O1 C1 C2 120.9(12) . . ?
N2 C2 C1 99.7(11) . . ?
N2 C2 C10 111.8(11) . . ?
C1 C2 C10 112.8(11) . . ?
N2 C2 C16 111.6(11) . . ?
C1 C2 C16 113.5(11) . . ?
C10 C2 C16 107.5(11) . . ?
N1 C3 N2 111.4(12) . . ?
N1 C3 C4 121.4(13) . . ?
N2 C3 C4 127.1(13) . . ?
C9 C4 C5 120.2(13) . . ?
C9 C4 C3 120.2(14) . . ?
C5 C4 C3 119.4(12) . . ?
C6 C5 C4 121.5(13) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 114.9(14) . . ?
C5 C6 H6 122.5 . . ?
C7 C6 H6 122.5 . . ?
C8 C7 C6 124.6(14) . . ?
C8 C7 Br1 119.8(11) . . ?
C6 C7 Br1 115.4(11) . . ?
C7 C8 C9 118.2(14) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C4 120.5(15) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C15 C10 C11 118.9(13) . . ?
C15 C10 C2 119.1(13) . . ?
C11 C10 C2 122.0(13) . . ?
C10 C11 C12 120.6(15) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.4(15) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.8(15) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.7(16) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 121.5(14) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C2 114.1(11) . . ?
C17 C16 H16A 108.7 . . ?
C2 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C2 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C22 C17 C18 118.2(14) . . ?
C22 C17 C16 119.9(14) . . ?
C18 C17 C16 121.9(13) . . ?
C19 C18 C17 121.3(15) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.6(16) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 F1 122.9(16) . . ?
C19 C20 C21 122.3(16) . . ?
F1 C20 C21 114.8(16) . . ?
C22 C21 C20 115.5(16) . . ?
C22 C21 H21 122.2 . . ?
C20 C21 H21 122.2 . . ?
C17 C22 C21 122.8(17) . . ?
C17 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 O1 -174.4(12) . . . . ?
C3 N1 C1 C2 5.4(14) . . . . ?
C3 N2 C2 C1 6.1(12) . . . . ?
C3 N2 C2 C10 -113.4(12) . . . . ?
C3 N2 C2 C16 126.2(11) . . . . ?
N1 C1 C2 N2 -7.3(13) . . . . ?
O1 C1 C2 N2 172.6(11) . . . . ?
N1 C1 C2 C10 111.4(13) . . . . ?
O1 C1 C2 C10 -68.8(15) . . . . ?
N1 C1 C2 C16 -126.1(12) . . . . ?
O1 C1 C2 C16 53.8(16) . . . . ?
C1 N1 C3 N2 -1.2(15) . . . . ?
C1 N1 C3 C4 -177.1(11) . . . . ?
C2 N2 C3 N1 -3.7(14) . . . . ?
C2 N2 C3 C4 171.9(12) . . . . ?
N1 C3 C4 C9 -19.5(19) . . . . ?
N2 C3 C4 C9 165.3(13) . . . . ?
N1 C3 C4 C5 156.2(12) . . . . ?
N2 C3 C4 C5 -19(2) . . . . ?
C9 C4 C5 C6 0.8(19) . . . . ?
C3 C4 C5 C6 -174.9(12) . . . . ?
C4 C5 C6 C7 -1.0(18) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 Br1 -176.0(9) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
Br1 C7 C8 C9 177.6(11) . . . . ?
C7 C8 C9 C4 -3(2) . . . . ?
C5 C4 C9 C8 1(2) . . . . ?
C3 C4 C9 C8 176.7(13) . . . . ?
N2 C2 C10 C15 -19.6(17) . . . . ?
C1 C2 C10 C15 -131.0(13) . . . . ?
C16 C2 C10 C15 103.2(14) . . . . ?
N2 C2 C10 C11 157.9(13) . . . . ?
C1 C2 C10 C11 46.6(18) . . . . ?
C16 C2 C10 C11 -79.3(16) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C2 C10 C11 C12 -178.8(13) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C2 C10 C15 C14 177.2(13) . . . . ?
C13 C14 C15 C10 2(2) . . . . ?
N2 C2 C16 C17 -61.9(15) . . . . ?
C1 C2 C16 C17 49.7(16) . . . . ?
C10 C2 C16 C17 175.2(12) . . . . ?
C2 C16 C17 C22 83.4(17) . . . . ?
C2 C16 C17 C18 -97.7(16) . . . . ?
C22 C17 C18 C19 6(2) . . . . ?
C16 C17 C18 C19 -173.1(14) . . . . ?
C17 C18 C19 C20 -7(2) . . . . ?
C18 C19 C20 F1 -173.3(14) . . . . ?
C18 C19 C20 C21 5(3) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
F1 C20 C21 C22 176.7(14) . . . . ?
C18 C17 C22 C21 -3(2) . . . . ?
C16 C17 C22 C21 176.4(14) . . . . ?
C20 C21 C22 C17 0(2) . . . . ?
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.171